Boosting Rechargeable Batteries R&D by Multiscale Modeling: Myth or Reality?

Overview

Journal Chem Rev

Publisher American Chemical Society

Specialty Chemistry

Date 2019 Mar 13

PMID 30859816

Citations 28

Authors

Alejandro A Franco

Alexis Rucci

Daniel Brandell

Christine Frayret

Miran Gaberscek

Piotr Jankowski

Patrik Johansson

Affiliations

Soon will be listed here.

Abstract

This review addresses concepts, approaches, tools, and outcomes of multiscale modeling used to design and optimize the current and next generation rechargeable battery cells. Different kinds of multiscale models are discussed and demystified with a particular emphasis on methodological aspects. The outcome is compared both to results of other modeling strategies as well as to the vast pool of experimental data available. Finally, the main challenges remaining and future developments are discussed.

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References

Borodin O, Smith G, Geiculescu O, Creager S, Hallac B, DesMarteau D . Li+ transport in lithium sulfonylimide-oligo(ethylene oxide) ionic liquids and oligo(ethylene oxide) doped with LiTFSI. J Phys Chem B. 2006; 110(47):24266-74. DOI: 10.1021/jp0653104. View

Mullinax J, Noid W . Generalized Yvon-Born-Green theory for molecular systems. Phys Rev Lett. 2010; 103(19):198104. DOI: 10.1103/PhysRevLett.103.198104. View

Koddermann T, Reith D, Ludwig R . Comparison of force fields on the basis of various model approaches--how to design the best model for the [CnMIM][NTf2] family of ionic liquids. Chemphyschem. 2013; 14(14):3368-74. DOI: 10.1002/cphc.201300486. View

Husch T, Yilmazer N, Balducci A, Korth M . Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: computing infrastructure and collective properties. Phys Chem Chem Phys. 2014; 17(5):3394-401. DOI: 10.1039/c4cp04338c. View

Cerbelaud M, Lestriez B, Ferrando R, Videcoq A, Richard-Plouet M, Caldes M . Numerical and experimental study of suspensions containing carbon blacks used as conductive additives in composite electrodes for lithium batteries. Langmuir. 2014; 30(10):2660-9. DOI: 10.1021/la404693s. View

Tomerini D, Politano O, Gatti C, Frayret C . Electronic structure and energy decomposition analyses as a tool to interpret the redox potential ranking of naphtho-, biphenyl- and biphenylene-quinone isomers. Phys Chem Chem Phys. 2016; 18(38):26651-26660. DOI: 10.1039/c6cp04225b. View

Oganov A, Lyakhov A, Valle M . How evolutionary crystal structure prediction works--and why. Acc Chem Res. 2011; 44(3):227-37. DOI: 10.1021/ar1001318. View

Islam M, Kolesov G, Verstraelen T, Kaxiras E, van Duin A . eReaxFF: A Pseudoclassical Treatment of Explicit Electrons within Reactive Force Field Simulations. J Chem Theory Comput. 2016; 12(8):3463-72. DOI: 10.1021/acs.jctc.6b00432. View

Voter . Classically exact overlayer dynamics: Diffusion of rhodium clusters on Rh(100). Phys Rev B Condens Matter. 1986; 34(10):6819-6829. DOI: 10.1103/physrevb.34.6819. View

10.

Abraham A, Housel L, Lininger C, Bock D, Jou J, Wang F . Investigating the Complex Chemistry of Functional Energy Storage Systems: The Need for an Integrative, Multiscale (Molecular to Mesoscale) Perspective. ACS Cent Sci. 2016; 2(6):380-7. PMC: 4919774. DOI: 10.1021/acscentsci.6b00100. View

11.

Borodin O . Polarizable force field development and molecular dynamics simulations of ionic liquids. J Phys Chem B. 2009; 113(33):11463-78. DOI: 10.1021/jp905220k. View

12.

Lu K, Maranas J, Milner S . Ion-mediated charge transport in ionomeric electrolytes. Soft Matter. 2016; 12(17):3943-54. DOI: 10.1039/c6sm00524a. View

13.

Dion M, Rydberg H, Schroder E, Langreth D, Lundqvist B . van der Waals density functional for general geometries. Phys Rev Lett. 2004; 92(24):246401. DOI: 10.1103/PhysRevLett.92.246401. View

14.

Chen Y, Luder J, Ng M, Sullivan M, Manzhos S . Polyaniline and CN-functionalized polyaniline as organic cathodes for lithium and sodium ion batteries: a combined molecular dynamics and density functional tight binding study in solid state. Phys Chem Chem Phys. 2017; 20(1):232-237. DOI: 10.1039/c7cp06279f. View

15.

Raju M, Ganesh P, Kent P, van Duin A . Reactive Force Field Study of Li/C Systems for Electrical Energy Storage. J Chem Theory Comput. 2015; 11(5):2156-66. DOI: 10.1021/ct501027v. View

16.

Tachikawa H . Mechanism of dissolution of a lithium salt in an electrolytic solvent in a lithium ion secondary battery: a direct ab initio molecular dynamics (AIMD) study. Chemphyschem. 2014; 15(8):1604-10. DOI: 10.1002/cphc.201301151. View

17.

Borodin O, Smith G . LiTFSI structure and transport in ethylene carbonate from molecular dynamics simulations. J Phys Chem B. 2006; 110(10):4971-7. DOI: 10.1021/jp056249q. View

18.

Solano C, Jeremias S, Paillard E, Beljonne D, Lazzaroni R . A joint theoretical/experimental study of the structure, dynamics, and Li+ transport in bis([tri]fluoro[methane]sulfonyl)imide [T]FSI-based ionic liquids. J Chem Phys. 2013; 139(3):034502. DOI: 10.1063/1.4813413. View

19.

de Klerk N, van der Maas E, Wagemaker M . Analysis of Diffusion in Solid-State Electrolytes through MD Simulations, Improvement of the Li-Ion Conductivity in β-LiPS as an Example. ACS Appl Energy Mater. 2018; 1(7):3230-3242. PMC: 6058286. DOI: 10.1021/acsaem.8b00457. View

20.

Tang Z, Tse J, Liu L . Unusual Li-Ion Transfer Mechanism in Liquid Electrolytes: A First-Principles Study. J Phys Chem Lett. 2016; 7(22):4795-4801. DOI: 10.1021/acs.jpclett.6b02351. View